N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane

C25H37N3O5S — CID 142108447

IUPACN-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane
SMILESC1CCC1.CC.CCC(N=O)C(C)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S.C4H8.C2H6/c1-3-17(20-23)15(2)13-21(14-16-9-5-4-6-10-16)28(26,27)19-12-8-7-11-18(19)22(24)25;1-2-4-3-1;1-2/h4-12,15,17H,3,13-14H2,1-2H3;1-4H2;1-2H3
InChIKeyPKSPUETZYGXNPK-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.55
Rot. Bonds10

About N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane

N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane (PubChem CID 142108447) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane.

Molecular Properties

Compound NameN-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane
PubChem CID142108447
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC NameN-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane
SMILESC1CCC1.CC.CCC(N=O)C(C)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S.C4H8.C2H6/c1-3-17(20-23)15(2)13-21(14-16-9-5-4-6-10-16)28(26,27)19-12-8-7-11-18(19)22(24)25;1-2-4-3-1;1-2/h4-12,15,17H,3,13-14H2,1-2H3;1-4H2;1-2H3
InChIKeyPKSPUETZYGXNPK-UHFFFAOYSA-N
XLogP6.55
TPSA109.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane?
The IUPAC name of N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane (CID 142108447) is N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane.
What is the SMILES notation for N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane?
The canonical SMILES for N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane is C1CCC1.CC.CCC(N=O)C(C)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane?
The InChIKey is PKSPUETZYGXNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S.C4H8.C2H6/c1-3-17(20-23)15(2)13-21(14-16-9-5-4-6-10-16)28(26,27)19-12-8-7-11-18(19)22(24)25;1-2-4-3-1;1-2/h4-12,15,17H,3,13-14H2,1-2H3;1-4H2;1-2H3.
What are the key properties of N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane?
N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane has a molecular weight of 491.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methyl-3-nitrosopentyl)-2-nitrobenzenesulfonamide;cyclobutane;ethane is sourced from PubChem (CID 142108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).